Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Research Abstract Details 

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Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Abstract Text:

Khaldoon A Barakat,Thomas R Cundari,Mohammad A Omary,

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Publishing Authors By Initials

KA Barakat,TR Cundari,MA Omary,

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Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of the American Chemical Society

VOLUME: 125

Page Numbers: 14228-9

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 26

MONTH: Nov

YEAR: 2003

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. Information

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LANGUAGE: eng

NlmUniqueID: 7503056

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Grant and Affiliation Information for Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

AFFILIATION: Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA.

Country: United States

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MEDLINETA: J Am Chem Soc

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